ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine

C18H33NO — CID 142024405

IUPACethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine
SMILESC=CC.C=CC/N=C/CO/C=C/C.C=CCC=C.CC
InChIInChI=1S/C8H13NO.C5H8.C3H6.C2H6/c1-3-5-9-6-8-10-7-4-2;1-3-5-4-2;1-3-2;1-2/h3-4,6-7H,1,5,8H2,2H3;3-4H,1-2,5H2;3H,1H2,2H3;1-2H3/b7-4+,9-6+;;;
InChIKeyYJSDYRILXFDWMS-ACZSJKSVSA-N
MW279.47 g/mol
LogP5.76
Rot. Bonds7

About ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine

ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine (PubChem CID 142024405) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine.

Molecular Properties

Compound Nameethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine
PubChem CID142024405
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Nameethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine
SMILESC=CC.C=CC/N=C/CO/C=C/C.C=CCC=C.CC
InChIInChI=1S/C8H13NO.C5H8.C3H6.C2H6/c1-3-5-9-6-8-10-7-4-2;1-3-5-4-2;1-3-2;1-2/h3-4,6-7H,1,5,8H2,2H3;3-4H,1-2,5H2;3H,1H2,2H3;1-2H3/b7-4+,9-6+;;;
InChIKeyYJSDYRILXFDWMS-ACZSJKSVSA-N
XLogP5.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine?
The IUPAC name of ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine (CID 142024405) is ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine.
What is the SMILES notation for ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine?
The canonical SMILES for ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine is C=CC.C=CC/N=C/CO/C=C/C.C=CCC=C.CC.
What is the InChIKey of ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine?
The InChIKey is YJSDYRILXFDWMS-ACZSJKSVSA-N. The full InChI is InChI=1S/C8H13NO.C5H8.C3H6.C2H6/c1-3-5-9-6-8-10-7-4-2;1-3-5-4-2;1-3-2;1-2/h3-4,6-7H,1,5,8H2,2H3;3-4H,1-2,5H2;3H,1H2,2H3;1-2H3/b7-4+,9-6+;;;.
What are the key properties of ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine?
ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine has a molecular weight of 279.47 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;penta-1,4-diene;prop-1-ene;2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine is sourced from PubChem (CID 142024405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).